CID 92029219

Einecs 285-876-4

Structural Information

Molecular Formula
C19H25NO3
SMILES
CN1CC[C@]23CC(=CC[C@H]2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
InChI
InChI=1S/C19H25NO3/c1-20-9-8-19-11-13(22-2)5-6-14(19)15(20)10-12-4-7-16(23-3)18(21)17(12)19/h4-5,7,14-15,21H,6,8-11H2,1-3H3/t14-,15+,19-/m0/s1
InChIKey
FABLLHVODMNOPU-KHYOSLBOSA-N
Compound name
(1S,9R,10R)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 175.9
[M+Na]+ 338.17266 182.5
[M-H]- 314.17616 178.8
[M+NH4]+ 333.21726 193.3
[M+K]+ 354.14660 178.1
[M+H-H2O]+ 298.18070 166.9
[M+HCOO]- 360.18164 187.2
[M+CH3COO]- 374.19729 185.2
[M+Na-2H]- 336.15811 179.5
[M]+ 315.18289 174.4
[M]- 315.18399 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.